CID 345501

Deoxypodophyllotoxin

Structural Information

Molecular Formula
C22H22O7
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O
InChI
InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
InChIKey
ZGLXUQQMLLIKAN-SVIJTADQSA-N
Compound name
(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

135
References

537
Patents

398.13657 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14385 189.4
[M+Na]+ 421.12579 198.0
[M-H]- 397.12929 201.2
[M+NH4]+ 416.17039 203.3
[M+K]+ 437.09973 198.4
[M+H-H2O]+ 381.13383 184.4
[M+HCOO]- 443.13477 204.2
[M+CH3COO]- 457.15042 200.9
[M+Na-2H]- 419.11124 190.0
[M]+ 398.13602 197.2
[M]- 398.13712 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.